STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS

https://doi.org/10.22146/ijc.21442

Ponco Iswanto(1*), Ria Armunanto(2), Harno D. Pranowo(3)

(1) Chemistry Department, Faculty of Science and Engineering, Universitas Jenderal Soedirman, Karangwangkal, Purwokerto 53123
(2) Austrian-Indonesian Centre for Computational Chemistry (AIC), Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(3) Austrian-Indonesian Centre for Computational Chemistry (AIC), Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(*) Corresponding Author

Abstract


Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir3+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 Å. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir3+ ion hydration in the first hydration shell has octahedral structure.

Keywords


ab initio; hydration structure; Iridium(III); MD simulations; QMCF study

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DOI: https://doi.org/10.22146/ijc.21442

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